BTJ
Summary
| Name: | N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide |
| Formula: | C54 H67 N7 O11 |
| Formal charge: | 0 |
| Formula weight: | 990.15 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2-{2-[(N-{(2R,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide |
| OpenEye OEToolkits | 1.7.2 | 2-[[(2S)-2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-phenylmethoxyphenyl)butanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethanoylamino]-3-[4-(phenylcarbonyl)phenyl]propanoyl]amino]-6-(hex-5-ynoylamino)hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)C)Cc4ccc(C(=O)c3ccccc3)cc4)CCCCNC(=O)CCCC#C |
| InChI | InChI | 1.03 | InChI=1S/C54H67N7O11/c1-3-4-7-19-47(62)57-28-13-12-18-45(51(56)66)61-53(68)46(34-39-20-24-42(25-21-39)49(64)41-16-10-6-11-17-41)60-48(63)36-71-32-31-70-30-29-58-52(67)37(2)59-54(69)50(65)44(55)33-38-22-26-43(27-23-38)72-35-40-14-8-5-9-15-40/h1,5-6,8-11,14-17,20-27,37,44-46,50,65H,4,7,12-13,18-19,28-36,55H2,2H3,(H2,56,66)(H,57,62)(H,58,67)(H,59,69)(H,60,63)(H,61,68)/t37-,44+,45?,46+,50+/m0/s1 |
| InChIKey | InChI | 1.03 | LWTJZKFAFDMVBX-QYMMKXOHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[CH](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@@H](C(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)[C@H]([C@@H](Cc3ccc(cc3)OCc4ccccc4)N)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C(=O)NCCOCCOCC(=O)NC(Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)C(C(Cc3ccc(cc3)OCc4ccccc4)N)O |
